data_25257 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25257 _Entry.Title ; Chemical Shifts of Y99E mutant CaM with eNOS ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-09-30 _Entry.Accession_date 2014-09-30 _Entry.Last_release_date 2015-09-04 _Entry.Original_release_date 2015-09-04 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Michael Piazza . . . . 25257 2 Thorsten Dieckmann . . . . 25257 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University of Waterloo' . 25257 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25257 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 141 25257 '1H chemical shifts' 141 25257 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2016-09-14 2014-09-30 update BMRB 'update entry citation' 25257 1 . . 2015-09-04 2014-09-30 original author 'original release' 25257 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18028 'CaM bound to eNOS peptides' 25257 BMRB 25253 'Y99E,N111D CAM-iNOS' 25257 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25257 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25604396 _Citation.Full_citation . _Citation.Title ; Chemical shift perturbations induced by residue specific mutations of CaM interacting with NOS peptides ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full . _Citation.Journal_volume 9 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 299 _Citation.Page_last 302 _Citation.Year 2015 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Michael Piazza . . . . 25257 1 2 Thorsten Dieckmann . . . . 25257 1 3 Guy Guillemette . . . . 25257 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25257 _Assembly.ID 1 _Assembly.Name 'Y99E CAM-eNOS' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 CaM 1 $CaM A . yes native no no . . . 25257 1 2 eNOS 2 $eNOS A . no native no no . . . 25257 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CaM _Entity.Sf_category entity _Entity.Sf_framecode CaM _Entity.Entry_ID 25257 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CaM _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ADQLTEEQIAEFKEAFSLFD KDGDGTITTKELGTVMRSLG QNPTEAELQDMINEVDADGN GTIDFPEFLTMMARKMKDTD SEEEIREAFRVFDKDGNGEI SAAELRHVMTDLGEKLTDEE VDEMIREADIDGDGQVNYEE FVQMMTAK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 148 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ALA . 25257 1 2 2 ASP . 25257 1 3 3 GLN . 25257 1 4 4 LEU . 25257 1 5 5 THR . 25257 1 6 6 GLU . 25257 1 7 7 GLU . 25257 1 8 8 GLN . 25257 1 9 9 ILE . 25257 1 10 10 ALA . 25257 1 11 11 GLU . 25257 1 12 12 PHE . 25257 1 13 13 LYS . 25257 1 14 14 GLU . 25257 1 15 15 ALA . 25257 1 16 16 PHE . 25257 1 17 17 SER . 25257 1 18 18 LEU . 25257 1 19 19 PHE . 25257 1 20 20 ASP . 25257 1 21 21 LYS . 25257 1 22 22 ASP . 25257 1 23 23 GLY . 25257 1 24 24 ASP . 25257 1 25 25 GLY . 25257 1 26 26 THR . 25257 1 27 27 ILE . 25257 1 28 28 THR . 25257 1 29 29 THR . 25257 1 30 30 LYS . 25257 1 31 31 GLU . 25257 1 32 32 LEU . 25257 1 33 33 GLY . 25257 1 34 34 THR . 25257 1 35 35 VAL . 25257 1 36 36 MET . 25257 1 37 37 ARG . 25257 1 38 38 SER . 25257 1 39 39 LEU . 25257 1 40 40 GLY . 25257 1 41 41 GLN . 25257 1 42 42 ASN . 25257 1 43 43 PRO . 25257 1 44 44 THR . 25257 1 45 45 GLU . 25257 1 46 46 ALA . 25257 1 47 47 GLU . 25257 1 48 48 LEU . 25257 1 49 49 GLN . 25257 1 50 50 ASP . 25257 1 51 51 MET . 25257 1 52 52 ILE . 25257 1 53 53 ASN . 25257 1 54 54 GLU . 25257 1 55 55 VAL . 25257 1 56 56 ASP . 25257 1 57 57 ALA . 25257 1 58 58 ASP . 25257 1 59 59 GLY . 25257 1 60 60 ASN . 25257 1 61 61 GLY . 25257 1 62 62 THR . 25257 1 63 63 ILE . 25257 1 64 64 ASP . 25257 1 65 65 PHE . 25257 1 66 66 PRO . 25257 1 67 67 GLU . 25257 1 68 68 PHE . 25257 1 69 69 LEU . 25257 1 70 70 THR . 25257 1 71 71 MET . 25257 1 72 72 MET . 25257 1 73 73 ALA . 25257 1 74 74 ARG . 25257 1 75 75 LYS . 25257 1 76 76 MET . 25257 1 77 77 LYS . 25257 1 78 78 ASP . 25257 1 79 79 THR . 25257 1 80 80 ASP . 25257 1 81 81 SER . 25257 1 82 82 GLU . 25257 1 83 83 GLU . 25257 1 84 84 GLU . 25257 1 85 85 ILE . 25257 1 86 86 ARG . 25257 1 87 87 GLU . 25257 1 88 88 ALA . 25257 1 89 89 PHE . 25257 1 90 90 ARG . 25257 1 91 91 VAL . 25257 1 92 92 PHE . 25257 1 93 93 ASP . 25257 1 94 94 LYS . 25257 1 95 95 ASP . 25257 1 96 96 GLY . 25257 1 97 97 ASN . 25257 1 98 98 GLY . 25257 1 99 99 GLU . 25257 1 100 100 ILE . 25257 1 101 101 SER . 25257 1 102 102 ALA . 25257 1 103 103 ALA . 25257 1 104 104 GLU . 25257 1 105 105 LEU . 25257 1 106 106 ARG . 25257 1 107 107 HIS . 25257 1 108 108 VAL . 25257 1 109 109 MET . 25257 1 110 110 THR . 25257 1 111 111 ASP . 25257 1 112 112 LEU . 25257 1 113 113 GLY . 25257 1 114 114 GLU . 25257 1 115 115 LYS . 25257 1 116 116 LEU . 25257 1 117 117 THR . 25257 1 118 118 ASP . 25257 1 119 119 GLU . 25257 1 120 120 GLU . 25257 1 121 121 VAL . 25257 1 122 122 ASP . 25257 1 123 123 GLU . 25257 1 124 124 MET . 25257 1 125 125 ILE . 25257 1 126 126 ARG . 25257 1 127 127 GLU . 25257 1 128 128 ALA . 25257 1 129 129 ASP . 25257 1 130 130 ILE . 25257 1 131 131 ASP . 25257 1 132 132 GLY . 25257 1 133 133 ASP . 25257 1 134 134 GLY . 25257 1 135 135 GLN . 25257 1 136 136 VAL . 25257 1 137 137 ASN . 25257 1 138 138 TYR . 25257 1 139 139 GLU . 25257 1 140 140 GLU . 25257 1 141 141 PHE . 25257 1 142 142 VAL . 25257 1 143 143 GLN . 25257 1 144 144 MET . 25257 1 145 145 MET . 25257 1 146 146 THR . 25257 1 147 147 ALA . 25257 1 148 148 LYS . 25257 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 25257 1 . ASP 2 2 25257 1 . GLN 3 3 25257 1 . LEU 4 4 25257 1 . THR 5 5 25257 1 . GLU 6 6 25257 1 . GLU 7 7 25257 1 . GLN 8 8 25257 1 . ILE 9 9 25257 1 . ALA 10 10 25257 1 . GLU 11 11 25257 1 . PHE 12 12 25257 1 . LYS 13 13 25257 1 . GLU 14 14 25257 1 . ALA 15 15 25257 1 . PHE 16 16 25257 1 . SER 17 17 25257 1 . LEU 18 18 25257 1 . PHE 19 19 25257 1 . ASP 20 20 25257 1 . LYS 21 21 25257 1 . ASP 22 22 25257 1 . GLY 23 23 25257 1 . ASP 24 24 25257 1 . GLY 25 25 25257 1 . THR 26 26 25257 1 . ILE 27 27 25257 1 . THR 28 28 25257 1 . THR 29 29 25257 1 . LYS 30 30 25257 1 . GLU 31 31 25257 1 . LEU 32 32 25257 1 . GLY 33 33 25257 1 . THR 34 34 25257 1 . VAL 35 35 25257 1 . MET 36 36 25257 1 . ARG 37 37 25257 1 . SER 38 38 25257 1 . LEU 39 39 25257 1 . GLY 40 40 25257 1 . GLN 41 41 25257 1 . ASN 42 42 25257 1 . PRO 43 43 25257 1 . THR 44 44 25257 1 . GLU 45 45 25257 1 . ALA 46 46 25257 1 . GLU 47 47 25257 1 . LEU 48 48 25257 1 . GLN 49 49 25257 1 . ASP 50 50 25257 1 . MET 51 51 25257 1 . ILE 52 52 25257 1 . ASN 53 53 25257 1 . GLU 54 54 25257 1 . VAL 55 55 25257 1 . ASP 56 56 25257 1 . ALA 57 57 25257 1 . ASP 58 58 25257 1 . GLY 59 59 25257 1 . ASN 60 60 25257 1 . GLY 61 61 25257 1 . THR 62 62 25257 1 . ILE 63 63 25257 1 . ASP 64 64 25257 1 . PHE 65 65 25257 1 . PRO 66 66 25257 1 . GLU 67 67 25257 1 . PHE 68 68 25257 1 . LEU 69 69 25257 1 . THR 70 70 25257 1 . MET 71 71 25257 1 . MET 72 72 25257 1 . ALA 73 73 25257 1 . ARG 74 74 25257 1 . LYS 75 75 25257 1 . MET 76 76 25257 1 . LYS 77 77 25257 1 . ASP 78 78 25257 1 . THR 79 79 25257 1 . ASP 80 80 25257 1 . SER 81 81 25257 1 . GLU 82 82 25257 1 . GLU 83 83 25257 1 . GLU 84 84 25257 1 . ILE 85 85 25257 1 . ARG 86 86 25257 1 . GLU 87 87 25257 1 . ALA 88 88 25257 1 . PHE 89 89 25257 1 . ARG 90 90 25257 1 . VAL 91 91 25257 1 . PHE 92 92 25257 1 . ASP 93 93 25257 1 . LYS 94 94 25257 1 . ASP 95 95 25257 1 . GLY 96 96 25257 1 . ASN 97 97 25257 1 . GLY 98 98 25257 1 . GLU 99 99 25257 1 . ILE 100 100 25257 1 . SER 101 101 25257 1 . ALA 102 102 25257 1 . ALA 103 103 25257 1 . GLU 104 104 25257 1 . LEU 105 105 25257 1 . ARG 106 106 25257 1 . HIS 107 107 25257 1 . VAL 108 108 25257 1 . MET 109 109 25257 1 . THR 110 110 25257 1 . ASP 111 111 25257 1 . LEU 112 112 25257 1 . GLY 113 113 25257 1 . GLU 114 114 25257 1 . LYS 115 115 25257 1 . LEU 116 116 25257 1 . THR 117 117 25257 1 . ASP 118 118 25257 1 . GLU 119 119 25257 1 . GLU 120 120 25257 1 . VAL 121 121 25257 1 . ASP 122 122 25257 1 . GLU 123 123 25257 1 . MET 124 124 25257 1 . ILE 125 125 25257 1 . ARG 126 126 25257 1 . GLU 127 127 25257 1 . ALA 128 128 25257 1 . ASP 129 129 25257 1 . ILE 130 130 25257 1 . ASP 131 131 25257 1 . GLY 132 132 25257 1 . ASP 133 133 25257 1 . GLY 134 134 25257 1 . GLN 135 135 25257 1 . VAL 136 136 25257 1 . ASN 137 137 25257 1 . TYR 138 138 25257 1 . GLU 139 139 25257 1 . GLU 140 140 25257 1 . PHE 141 141 25257 1 . VAL 142 142 25257 1 . GLN 143 143 25257 1 . MET 144 144 25257 1 . MET 145 145 25257 1 . THR 146 146 25257 1 . ALA 147 147 25257 1 . LYS 148 148 25257 1 stop_ save_ save_eNOS _Entity.Sf_category entity _Entity.Sf_framecode eNOS _Entity.Entry_ID 25257 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name eNOS _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; KKTFKEVANAVKISASL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 17 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 LYS . 25257 2 2 2 LYS . 25257 2 3 3 THR . 25257 2 4 4 PHE . 25257 2 5 5 LYS . 25257 2 6 6 GLU . 25257 2 7 7 VAL . 25257 2 8 8 ALA . 25257 2 9 9 ASN . 25257 2 10 10 ALA . 25257 2 11 11 VAL . 25257 2 12 12 LYS . 25257 2 13 13 ILE . 25257 2 14 14 SER . 25257 2 15 15 ALA . 25257 2 16 16 SER . 25257 2 17 17 LEU . 25257 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . LYS 1 1 25257 2 . LYS 2 2 25257 2 . THR 3 3 25257 2 . PHE 4 4 25257 2 . LYS 5 5 25257 2 . GLU 6 6 25257 2 . VAL 7 7 25257 2 . ALA 8 8 25257 2 . ASN 9 9 25257 2 . ALA 10 10 25257 2 . VAL 11 11 25257 2 . LYS 12 12 25257 2 . ILE 13 13 25257 2 . SER 14 14 25257 2 . ALA 15 15 25257 2 . SER 16 16 25257 2 . LEU 17 17 25257 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 25257 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $CaM . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 25257 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 25257 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $CaM . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET28a . . . 25257 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25257 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 CaM '[U-99% 13C; U-99% 15N]' . . 1 $CaM . . 1 . . mM . . . . 25257 1 2 eNOS 'natural abundance' . . 2 $eNOS . . 1 . . mM . . . . 25257 1 3 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 25257 1 4 'sodium azide' 'natural abundance' . . . . . . 0.2 . . mM . . . . 25257 1 5 'calcium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 25257 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25257 1 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25257 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 25257 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.150 . M 25257 1 pH 6.0 . pH 25257 1 pressure 1 . atm 25257 1 temperature 298 . K 25257 1 stop_ save_ ############################ # Computer software used # ############################ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 25257 _Software.ID 1 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 25257 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25257 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25257 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25257 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 600 . . . 25257 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 25257 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25257 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25257 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25257 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 25257 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25257 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 25257 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $CARA . . 25257 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ASP H H 1 8.493 0.020 . 1 . . . . 2 ASP H . 25257 1 2 . 1 1 2 2 ASP N N 15 120.229 0.3 . 1 . . . . 2 ASP N . 25257 1 3 . 1 1 3 3 GLN H H 1 8.207 0.020 . 1 . . . . 3 GLN H . 25257 1 4 . 1 1 3 3 GLN N N 15 119.571 0.3 . 1 . . . . 3 GLN N . 25257 1 5 . 1 1 4 4 LEU H H 1 8.177 0.020 . 1 . . . . 4 LEU H . 25257 1 6 . 1 1 4 4 LEU N N 15 122.970 0.3 . 1 . . . . 4 LEU N . 25257 1 7 . 1 1 5 5 THR H H 1 8.611 0.020 . 1 . . . . 5 THR H . 25257 1 8 . 1 1 5 5 THR N N 15 112.923 0.3 . 1 . . . . 5 THR N . 25257 1 9 . 1 1 6 6 GLU H H 1 8.875 0.020 . 1 . . . . 6 GLU H . 25257 1 10 . 1 1 6 6 GLU N N 15 120.083 0.3 . 1 . . . . 6 GLU N . 25257 1 11 . 1 1 7 7 GLU H H 1 8.532 0.020 . 1 . . . . 7 GLU H . 25257 1 12 . 1 1 7 7 GLU N N 15 119.246 0.3 . 1 . . . . 7 GLU N . 25257 1 13 . 1 1 8 8 GLN H H 1 7.586 0.020 . 1 . . . . 8 GLN H . 25257 1 14 . 1 1 8 8 GLN N N 15 119.770 0.3 . 1 . . . . 8 GLN N . 25257 1 15 . 1 1 9 9 ILE H H 1 8.271 0.020 . 1 . . . . 9 ILE H . 25257 1 16 . 1 1 9 9 ILE N N 15 119.252 0.3 . 1 . . . . 9 ILE N . 25257 1 17 . 1 1 10 10 ALA H H 1 7.840 0.020 . 1 . . . . 10 ALA H . 25257 1 18 . 1 1 10 10 ALA N N 15 120.938 0.3 . 1 . . . . 10 ALA N . 25257 1 19 . 1 1 11 11 GLU H H 1 7.637 0.020 . 1 . . . . 11 GLU H . 25257 1 20 . 1 1 11 11 GLU N N 15 118.880 0.3 . 1 . . . . 11 GLU N . 25257 1 21 . 1 1 12 12 PHE H H 1 8.449 0.020 . 1 . . . . 12 PHE H . 25257 1 22 . 1 1 12 12 PHE N N 15 119.525 0.3 . 1 . . . . 12 PHE N . 25257 1 23 . 1 1 13 13 LYS H H 1 9.106 0.020 . 1 . . . . 13 LYS H . 25257 1 24 . 1 1 13 13 LYS N N 15 123.495 0.3 . 1 . . . . 13 LYS N . 25257 1 25 . 1 1 14 14 GLU H H 1 7.653 0.020 . 1 . . . . 14 GLU H . 25257 1 26 . 1 1 14 14 GLU N N 15 119.053 0.3 . 1 . . . . 14 GLU N . 25257 1 27 . 1 1 15 15 ALA H H 1 7.789 0.020 . 1 . . . . 15 ALA H . 25257 1 28 . 1 1 15 15 ALA N N 15 121.934 0.3 . 1 . . . . 15 ALA N . 25257 1 29 . 1 1 16 16 PHE H H 1 8.766 0.020 . 1 . . . . 16 PHE H . 25257 1 30 . 1 1 16 16 PHE N N 15 118.861 0.3 . 1 . . . . 16 PHE N . 25257 1 31 . 1 1 17 17 SER H H 1 7.826 0.020 . 1 . . . . 17 SER H . 25257 1 32 . 1 1 17 17 SER N N 15 111.507 0.3 . 1 . . . . 17 SER N . 25257 1 33 . 1 1 18 18 LEU H H 1 7.237 0.020 . 1 . . . . 18 LEU H . 25257 1 34 . 1 1 18 18 LEU N N 15 121.142 0.3 . 1 . . . . 18 LEU N . 25257 1 35 . 1 1 19 19 PHE H H 1 7.071 0.020 . 1 . . . . 19 PHE H . 25257 1 36 . 1 1 19 19 PHE N N 15 114.305 0.3 . 1 . . . . 19 PHE N . 25257 1 37 . 1 1 20 20 ASP H H 1 7.664 0.020 . 1 . . . . 20 ASP H . 25257 1 38 . 1 1 20 20 ASP N N 15 115.786 0.3 . 1 . . . . 20 ASP N . 25257 1 39 . 1 1 21 21 LYS H H 1 7.550 0.020 . 1 . . . . 21 LYS H . 25257 1 40 . 1 1 21 21 LYS N N 15 124.882 0.3 . 1 . . . . 21 LYS N . 25257 1 41 . 1 1 22 22 ASP H H 1 7.962 0.020 . 1 . . . . 22 ASP H . 25257 1 42 . 1 1 22 22 ASP N N 15 113.582 0.3 . 1 . . . . 22 ASP N . 25257 1 43 . 1 1 23 23 GLY H H 1 7.599 0.020 . 1 . . . . 23 GLY H . 25257 1 44 . 1 1 23 23 GLY N N 15 109.251 0.3 . 1 . . . . 23 GLY N . 25257 1 45 . 1 1 24 24 ASP H H 1 8.254 0.020 . 1 . . . . 24 ASP H . 25257 1 46 . 1 1 24 24 ASP N N 15 120.421 0.3 . 1 . . . . 24 ASP N . 25257 1 47 . 1 1 25 25 GLY H H 1 10.560 0.020 . 1 . . . . 25 GLY H . 25257 1 48 . 1 1 25 25 GLY N N 15 113.190 0.3 . 1 . . . . 25 GLY N . 25257 1 49 . 1 1 26 26 THR H H 1 8.021 0.020 . 1 . . . . 26 THR H . 25257 1 50 . 1 1 26 26 THR N N 15 112.893 0.3 . 1 . . . . 26 THR N . 25257 1 51 . 1 1 27 27 ILE H H 1 9.682 0.020 . 1 . . . . 27 ILE H . 25257 1 52 . 1 1 27 27 ILE N N 15 127.001 0.3 . 1 . . . . 27 ILE N . 25257 1 53 . 1 1 28 28 THR H H 1 8.264 0.020 . 1 . . . . 28 THR H . 25257 1 54 . 1 1 28 28 THR N N 15 116.659 0.3 . 1 . . . . 28 THR N . 25257 1 55 . 1 1 29 29 THR H H 1 9.056 0.020 . 1 . . . . 29 THR H . 25257 1 56 . 1 1 29 29 THR N N 15 113.245 0.3 . 1 . . . . 29 THR N . 25257 1 57 . 1 1 30 30 LYS H H 1 7.575 0.020 . 1 . . . . 30 LYS H . 25257 1 58 . 1 1 30 30 LYS N N 15 121.098 0.3 . 1 . . . . 30 LYS N . 25257 1 59 . 1 1 31 31 GLU H H 1 7.710 0.020 . 1 . . . . 31 GLU H . 25257 1 60 . 1 1 31 31 GLU N N 15 122.001 0.3 . 1 . . . . 31 GLU N . 25257 1 61 . 1 1 33 33 GLY H H 1 8.383 0.020 . 1 . . . . 33 GLY H . 25257 1 62 . 1 1 33 33 GLY N N 15 103.650 0.3 . 1 . . . . 33 GLY N . 25257 1 63 . 1 1 34 34 THR H H 1 7.928 0.020 . 1 . . . . 34 THR H . 25257 1 64 . 1 1 34 34 THR N N 15 117.566 0.3 . 1 . . . . 34 THR N . 25257 1 65 . 1 1 35 35 VAL H H 1 7.091 0.020 . 1 . . . . 35 VAL H . 25257 1 66 . 1 1 35 35 VAL N N 15 120.234 0.3 . 1 . . . . 35 VAL N . 25257 1 67 . 1 1 36 36 MET H H 1 8.323 0.020 . 1 . . . . 36 MET H . 25257 1 68 . 1 1 36 36 MET N N 15 117.714 0.3 . 1 . . . . 36 MET N . 25257 1 69 . 1 1 37 37 ARG H H 1 8.230 0.020 . 1 . . . . 37 ARG H . 25257 1 70 . 1 1 37 37 ARG N N 15 117.626 0.3 . 1 . . . . 37 ARG N . 25257 1 71 . 1 1 38 38 SER H H 1 7.879 0.020 . 1 . . . . 38 SER H . 25257 1 72 . 1 1 38 38 SER N N 15 118.880 0.3 . 1 . . . . 38 SER N . 25257 1 73 . 1 1 39 39 LEU H H 1 7.258 0.020 . 1 . . . . 39 LEU H . 25257 1 74 . 1 1 39 39 LEU N N 15 118.681 0.3 . 1 . . . . 39 LEU N . 25257 1 75 . 1 1 40 40 GLY H H 1 7.460 0.020 . 1 . . . . 40 GLY H . 25257 1 76 . 1 1 40 40 GLY N N 15 104.808 0.3 . 1 . . . . 40 GLY N . 25257 1 77 . 1 1 41 41 GLN H H 1 7.869 0.020 . 1 . . . . 41 GLN H . 25257 1 78 . 1 1 41 41 GLN N N 15 117.938 0.3 . 1 . . . . 41 GLN N . 25257 1 79 . 1 1 42 42 ASN H H 1 8.557 0.020 . 1 . . . . 42 ASN H . 25257 1 80 . 1 1 42 42 ASN N N 15 115.663 0.3 . 1 . . . . 42 ASN N . 25257 1 81 . 1 1 44 44 THR H H 1 8.894 0.020 . 1 . . . . 44 THR H . 25257 1 82 . 1 1 44 44 THR N N 15 113.567 0.3 . 1 . . . . 44 THR N . 25257 1 83 . 1 1 45 45 GLU H H 1 8.654 0.020 . 1 . . . . 45 GLU H . 25257 1 84 . 1 1 45 45 GLU N N 15 120.295 0.3 . 1 . . . . 45 GLU N . 25257 1 85 . 1 1 46 46 ALA H H 1 8.137 0.020 . 1 . . . . 46 ALA H . 25257 1 86 . 1 1 46 46 ALA N N 15 120.487 0.3 . 1 . . . . 46 ALA N . 25257 1 87 . 1 1 47 47 GLU H H 1 7.591 0.020 . 1 . . . . 47 GLU H . 25257 1 88 . 1 1 47 47 GLU N N 15 118.007 0.3 . 1 . . . . 47 GLU N . 25257 1 89 . 1 1 48 48 LEU H H 1 7.853 0.020 . 1 . . . . 48 LEU H . 25257 1 90 . 1 1 48 48 LEU N N 15 120.152 0.3 . 1 . . . . 48 LEU N . 25257 1 91 . 1 1 49 49 GLN H H 1 8.028 0.020 . 1 . . . . 49 GLN H . 25257 1 92 . 1 1 49 49 GLN N N 15 117.871 0.3 . 1 . . . . 49 GLN N . 25257 1 93 . 1 1 50 50 ASP H H 1 8.011 0.020 . 1 . . . . 50 ASP H . 25257 1 94 . 1 1 50 50 ASP N N 15 119.212 0.3 . 1 . . . . 50 ASP N . 25257 1 95 . 1 1 51 51 MET H H 1 7.616 0.020 . 1 . . . . 51 MET H . 25257 1 96 . 1 1 51 51 MET N N 15 119.106 0.3 . 1 . . . . 51 MET N . 25257 1 97 . 1 1 52 52 ILE H H 1 7.511 0.020 . 1 . . . . 52 ILE H . 25257 1 98 . 1 1 52 52 ILE N N 15 117.539 0.3 . 1 . . . . 52 ILE N . 25257 1 99 . 1 1 53 53 ASN H H 1 8.415 0.020 . 1 . . . . 53 ASN H . 25257 1 100 . 1 1 53 53 ASN N N 15 117.128 0.3 . 1 . . . . 53 ASN N . 25257 1 101 . 1 1 54 54 GLU H H 1 7.465 0.020 . 1 . . . . 54 GLU H . 25257 1 102 . 1 1 54 54 GLU N N 15 116.411 0.3 . 1 . . . . 54 GLU N . 25257 1 103 . 1 1 55 55 VAL H H 1 7.039 0.020 . 1 . . . . 55 VAL H . 25257 1 104 . 1 1 55 55 VAL N N 15 108.519 0.3 . 1 . . . . 55 VAL N . 25257 1 105 . 1 1 56 56 ASP H H 1 7.557 0.020 . 1 . . . . 56 ASP H . 25257 1 106 . 1 1 56 56 ASP N N 15 121.284 0.3 . 1 . . . . 56 ASP N . 25257 1 107 . 1 1 57 57 ALA H H 1 8.359 0.020 . 1 . . . . 57 ALA H . 25257 1 108 . 1 1 57 57 ALA N N 15 131.832 0.3 . 1 . . . . 57 ALA N . 25257 1 109 . 1 1 58 58 ASP H H 1 7.988 0.020 . 1 . . . . 58 ASP H . 25257 1 110 . 1 1 58 58 ASP N N 15 113.582 0.3 . 1 . . . . 58 ASP N . 25257 1 111 . 1 1 59 59 GLY H H 1 7.424 0.020 . 1 . . . . 59 GLY H . 25257 1 112 . 1 1 59 59 GLY N N 15 108.085 0.3 . 1 . . . . 59 GLY N . 25257 1 113 . 1 1 60 60 ASN H H 1 7.918 0.020 . 1 . . . . 60 ASN H . 25257 1 114 . 1 1 60 60 ASN N N 15 117.926 0.3 . 1 . . . . 60 ASN N . 25257 1 115 . 1 1 61 61 GLY H H 1 10.485 0.020 . 1 . . . . 61 GLY H . 25257 1 116 . 1 1 61 61 GLY N N 15 113.230 0.3 . 1 . . . . 61 GLY N . 25257 1 117 . 1 1 62 62 THR H H 1 7.507 0.020 . 1 . . . . 62 THR H . 25257 1 118 . 1 1 62 62 THR N N 15 108.615 0.3 . 1 . . . . 62 THR N . 25257 1 119 . 1 1 63 63 ILE H H 1 8.730 0.020 . 1 . . . . 63 ILE H . 25257 1 120 . 1 1 63 63 ILE N N 15 122.672 0.3 . 1 . . . . 63 ILE N . 25257 1 121 . 1 1 64 64 ASP H H 1 8.706 0.020 . 1 . . . . 64 ASP H . 25257 1 122 . 1 1 64 64 ASP N N 15 127.837 0.3 . 1 . . . . 64 ASP N . 25257 1 123 . 1 1 65 65 PHE H H 1 8.845 0.020 . 1 . . . . 65 PHE H . 25257 1 124 . 1 1 65 65 PHE N N 15 118.569 0.3 . 1 . . . . 65 PHE N . 25257 1 125 . 1 1 67 67 GLU H H 1 7.952 0.020 . 1 . . . . 67 GLU H . 25257 1 126 . 1 1 67 67 GLU N N 15 117.588 0.3 . 1 . . . . 67 GLU N . 25257 1 127 . 1 1 68 68 PHE H H 1 8.765 0.020 . 1 . . . . 68 PHE H . 25257 1 128 . 1 1 68 68 PHE N N 15 123.283 0.3 . 1 . . . . 68 PHE N . 25257 1 129 . 1 1 69 69 LEU H H 1 8.405 0.020 . 1 . . . . 69 LEU H . 25257 1 130 . 1 1 69 69 LEU N N 15 118.741 0.3 . 1 . . . . 69 LEU N . 25257 1 131 . 1 1 70 70 THR H H 1 7.542 0.020 . 1 . . . . 70 THR H . 25257 1 132 . 1 1 70 70 THR N N 15 116.411 0.3 . 1 . . . . 70 THR N . 25257 1 133 . 1 1 71 71 MET H H 1 7.720 0.020 . 1 . . . . 71 MET H . 25257 1 134 . 1 1 71 71 MET N N 15 121.576 0.3 . 1 . . . . 71 MET N . 25257 1 135 . 1 1 72 72 MET H H 1 7.977 0.020 . 1 . . . . 72 MET H . 25257 1 136 . 1 1 72 72 MET N N 15 116.517 0.3 . 1 . . . . 72 MET N . 25257 1 137 . 1 1 73 73 ALA H H 1 8.061 0.020 . 1 . . . . 73 ALA H . 25257 1 138 . 1 1 73 73 ALA N N 15 121.465 0.3 . 1 . . . . 73 ALA N . 25257 1 139 . 1 1 74 74 ARG H H 1 7.354 0.020 . 1 . . . . 74 ARG H . 25257 1 140 . 1 1 74 74 ARG N N 15 115.794 0.3 . 1 . . . . 74 ARG N . 25257 1 141 . 1 1 75 75 LYS H H 1 7.636 0.020 . 1 . . . . 75 LYS H . 25257 1 142 . 1 1 75 75 LYS N N 15 117.245 0.3 . 1 . . . . 75 LYS N . 25257 1 143 . 1 1 76 76 MET H H 1 7.792 0.020 . 1 . . . . 76 MET H . 25257 1 144 . 1 1 76 76 MET N N 15 117.911 0.3 . 1 . . . . 76 MET N . 25257 1 145 . 1 1 77 77 LYS H H 1 7.627 0.020 . 1 . . . . 77 LYS H . 25257 1 146 . 1 1 77 77 LYS N N 15 119.836 0.3 . 1 . . . . 77 LYS N . 25257 1 147 . 1 1 78 78 ASP H H 1 8.009 0.020 . 1 . . . . 78 ASP H . 25257 1 148 . 1 1 78 78 ASP N N 15 119.273 0.3 . 1 . . . . 78 ASP N . 25257 1 149 . 1 1 79 79 THR H H 1 7.597 0.020 . 1 . . . . 79 THR H . 25257 1 150 . 1 1 79 79 THR N N 15 112.709 0.3 . 1 . . . . 79 THR N . 25257 1 151 . 1 1 80 80 ASP H H 1 8.341 0.020 . 1 . . . . 80 ASP H . 25257 1 152 . 1 1 80 80 ASP N N 15 122.718 0.3 . 1 . . . . 80 ASP N . 25257 1 153 . 1 1 81 81 SER H H 1 8.233 0.020 . 1 . . . . 81 SER H . 25257 1 154 . 1 1 81 81 SER N N 15 117.456 0.3 . 1 . . . . 81 SER N . 25257 1 155 . 1 1 82 82 GLU H H 1 8.375 0.020 . 1 . . . . 82 GLU H . 25257 1 156 . 1 1 82 82 GLU N N 15 121.788 0.3 . 1 . . . . 82 GLU N . 25257 1 157 . 1 1 83 83 GLU H H 1 8.044 0.020 . 1 . . . . 83 GLU H . 25257 1 158 . 1 1 83 83 GLU N N 15 119.225 0.3 . 1 . . . . 83 GLU N . 25257 1 159 . 1 1 84 84 GLU H H 1 8.159 0.020 . 1 . . . . 84 GLU H . 25257 1 160 . 1 1 84 84 GLU N N 15 118.203 0.3 . 1 . . . . 84 GLU N . 25257 1 161 . 1 1 85 85 ILE H H 1 7.937 0.020 . 1 . . . . 85 ILE H . 25257 1 162 . 1 1 85 85 ILE N N 15 120.792 0.3 . 1 . . . . 85 ILE N . 25257 1 163 . 1 1 86 86 ARG H H 1 8.231 0.020 . 1 . . . . 86 ARG H . 25257 1 164 . 1 1 86 86 ARG N N 15 121.538 0.3 . 1 . . . . 86 ARG N . 25257 1 165 . 1 1 87 87 GLU H H 1 8.161 0.020 . 1 . . . . 87 GLU H . 25257 1 166 . 1 1 87 87 GLU N N 15 118.379 0.3 . 1 . . . . 87 GLU N . 25257 1 167 . 1 1 88 88 ALA H H 1 7.882 0.020 . 1 . . . . 88 ALA H . 25257 1 168 . 1 1 88 88 ALA N N 15 120.239 0.3 . 1 . . . . 88 ALA N . 25257 1 169 . 1 1 89 89 PHE H H 1 8.449 0.020 . 1 . . . . 89 PHE H . 25257 1 170 . 1 1 89 89 PHE N N 15 118.117 0.3 . 1 . . . . 89 PHE N . 25257 1 171 . 1 1 90 90 ARG H H 1 7.775 0.020 . 1 . . . . 90 ARG H . 25257 1 172 . 1 1 90 90 ARG N N 15 116.079 0.3 . 1 . . . . 90 ARG N . 25257 1 173 . 1 1 91 91 VAL H H 1 7.230 0.020 . 1 . . . . 91 VAL H . 25257 1 174 . 1 1 91 91 VAL N N 15 118.183 0.3 . 1 . . . . 91 VAL N . 25257 1 175 . 1 1 92 92 PHE H H 1 6.688 0.020 . 1 . . . . 92 PHE H . 25257 1 176 . 1 1 92 92 PHE N N 15 113.127 0.3 . 1 . . . . 92 PHE N . 25257 1 177 . 1 1 93 93 ASP H H 1 7.819 0.020 . 1 . . . . 93 ASP H . 25257 1 178 . 1 1 93 93 ASP N N 15 116.503 0.3 . 1 . . . . 93 ASP N . 25257 1 179 . 1 1 94 94 LYS H H 1 7.602 0.020 . 1 . . . . 94 LYS H . 25257 1 180 . 1 1 94 94 LYS N N 15 125.373 0.3 . 1 . . . . 94 LYS N . 25257 1 181 . 1 1 95 95 ASP H H 1 8.070 0.020 . 1 . . . . 95 ASP H . 25257 1 182 . 1 1 95 95 ASP N N 15 114.036 0.3 . 1 . . . . 95 ASP N . 25257 1 183 . 1 1 96 96 GLY H H 1 7.613 0.020 . 1 . . . . 96 GLY H . 25257 1 184 . 1 1 96 96 GLY N N 15 108.687 0.3 . 1 . . . . 96 GLY N . 25257 1 185 . 1 1 97 97 ASN H H 1 8.172 0.020 . 1 . . . . 97 ASN H . 25257 1 186 . 1 1 97 97 ASN N N 15 119.358 0.3 . 1 . . . . 97 ASN N . 25257 1 187 . 1 1 98 98 GLY H H 1 10.540 0.020 . 1 . . . . 98 GLY H . 25257 1 188 . 1 1 98 98 GLY N N 15 113.216 0.3 . 1 . . . . 98 GLY N . 25257 1 189 . 1 1 100 100 ILE H H 1 9.928 0.020 . 1 . . . . 100 ILE H . 25257 1 190 . 1 1 100 100 ILE N N 15 127.731 0.3 . 1 . . . . 100 ILE N . 25257 1 191 . 1 1 101 101 SER H H 1 8.782 0.020 . 1 . . . . 101 SER H . 25257 1 192 . 1 1 101 101 SER N N 15 123.256 0.3 . 1 . . . . 101 SER N . 25257 1 193 . 1 1 102 102 ALA H H 1 9.162 0.020 . 1 . . . . 102 ALA H . 25257 1 194 . 1 1 102 102 ALA N N 15 122.818 0.3 . 1 . . . . 102 ALA N . 25257 1 195 . 1 1 103 103 ALA H H 1 8.117 0.020 . 1 . . . . 103 ALA H . 25257 1 196 . 1 1 103 103 ALA N N 15 118.189 0.3 . 1 . . . . 103 ALA N . 25257 1 197 . 1 1 104 104 GLU H H 1 7.787 0.020 . 1 . . . . 104 GLU H . 25257 1 198 . 1 1 104 104 GLU N N 15 120.128 0.3 . 1 . . . . 104 GLU N . 25257 1 199 . 1 1 105 105 LEU H H 1 8.231 0.020 . 1 . . . . 105 LEU H . 25257 1 200 . 1 1 105 105 LEU N N 15 121.366 0.3 . 1 . . . . 105 LEU N . 25257 1 201 . 1 1 106 106 ARG H H 1 8.787 0.020 . 1 . . . . 106 ARG H . 25257 1 202 . 1 1 106 106 ARG N N 15 118.502 0.3 . 1 . . . . 106 ARG N . 25257 1 203 . 1 1 107 107 HIS H H 1 7.957 0.020 . 1 . . . . 107 HIS H . 25257 1 204 . 1 1 107 107 HIS N N 15 118.774 0.3 . 1 . . . . 107 HIS N . 25257 1 205 . 1 1 108 108 VAL H H 1 7.685 0.020 . 1 . . . . 108 VAL H . 25257 1 206 . 1 1 108 108 VAL N N 15 119.066 0.3 . 1 . . . . 108 VAL N . 25257 1 207 . 1 1 109 109 MET H H 1 8.110 0.020 . 1 . . . . 109 MET H . 25257 1 208 . 1 1 109 109 MET N N 15 115.413 0.3 . 1 . . . . 109 MET N . 25257 1 209 . 1 1 110 110 THR H H 1 8.529 0.020 . 1 . . . . 110 THR H . 25257 1 210 . 1 1 110 110 THR N N 15 116.879 0.3 . 1 . . . . 110 THR N . 25257 1 211 . 1 1 111 111 ASP H H 1 7.870 0.020 . 1 . . . . 111 ASN H . 25257 1 212 . 1 1 111 111 ASP N N 15 123.846 0.3 . 1 . . . . 111 ASN N . 25257 1 213 . 1 1 112 112 LEU H H 1 7.667 0.020 . 1 . . . . 112 LEU H . 25257 1 214 . 1 1 112 112 LEU N N 15 118.323 0.3 . 1 . . . . 112 LEU N . 25257 1 215 . 1 1 113 113 GLY H H 1 7.699 0.020 . 1 . . . . 113 GLY H . 25257 1 216 . 1 1 113 113 GLY N N 15 106.760 0.3 . 1 . . . . 113 GLY N . 25257 1 217 . 1 1 114 114 GLU H H 1 7.864 0.020 . 1 . . . . 114 GLU H . 25257 1 218 . 1 1 114 114 GLU N N 15 119.971 0.3 . 1 . . . . 114 GLU N . 25257 1 219 . 1 1 115 115 LYS H H 1 8.490 0.020 . 1 . . . . 115 LYS H . 25257 1 220 . 1 1 115 115 LYS N N 15 124.969 0.3 . 1 . . . . 115 LYS N . 25257 1 221 . 1 1 116 116 LEU H H 1 7.985 0.020 . 1 . . . . 116 LEU H . 25257 1 222 . 1 1 116 116 LEU N N 15 124.895 0.3 . 1 . . . . 116 LEU N . 25257 1 223 . 1 1 117 117 THR H H 1 9.119 0.020 . 1 . . . . 117 THR H . 25257 1 224 . 1 1 117 117 THR N N 15 114.373 0.3 . 1 . . . . 117 THR N . 25257 1 225 . 1 1 118 118 ASP H H 1 8.763 0.020 . 1 . . . . 118 ASP H . 25257 1 226 . 1 1 118 118 ASP N N 15 120.773 0.3 . 1 . . . . 118 ASP N . 25257 1 227 . 1 1 119 119 GLU H H 1 8.514 0.020 . 1 . . . . 119 GLU H . 25257 1 228 . 1 1 119 119 GLU N N 15 119.166 0.3 . 1 . . . . 119 GLU N . 25257 1 229 . 1 1 120 120 GLU H H 1 7.568 0.020 . 1 . . . . 120 GLU H . 25257 1 230 . 1 1 120 120 GLU N N 15 119.969 0.3 . 1 . . . . 120 GLU N . 25257 1 231 . 1 1 121 121 VAL H H 1 7.858 0.020 . 1 . . . . 121 VAL H . 25257 1 232 . 1 1 121 121 VAL N N 15 122.014 0.3 . 1 . . . . 121 VAL N . 25257 1 233 . 1 1 122 122 ASP H H 1 7.879 0.020 . 1 . . . . 122 ASP H . 25257 1 234 . 1 1 122 122 ASP N N 15 120.064 0.3 . 1 . . . . 122 ASP N . 25257 1 235 . 1 1 123 123 GLU H H 1 7.809 0.020 . 1 . . . . 123 GLU H . 25257 1 236 . 1 1 123 123 GLU N N 15 119.053 0.3 . 1 . . . . 123 GLU N . 25257 1 237 . 1 1 124 124 MET H H 1 7.427 0.020 . 1 . . . . 124 MET H . 25257 1 238 . 1 1 124 124 MET N N 15 118.974 0.3 . 1 . . . . 124 MET N . 25257 1 239 . 1 1 125 125 ILE H H 1 7.707 0.020 . 1 . . . . 125 ILE H . 25257 1 240 . 1 1 125 125 ILE N N 15 118.137 0.3 . 1 . . . . 125 ILE N . 25257 1 241 . 1 1 126 126 ARG H H 1 7.962 0.020 . 1 . . . . 126 ARG H . 25257 1 242 . 1 1 126 126 ARG N N 15 117.749 0.3 . 1 . . . . 126 ARG N . 25257 1 243 . 1 1 127 127 GLU H H 1 7.593 0.020 . 1 . . . . 127 GLU H . 25257 1 244 . 1 1 127 127 GLU N N 15 117.582 0.3 . 1 . . . . 127 GLU N . 25257 1 245 . 1 1 128 128 ALA H H 1 7.167 0.020 . 1 . . . . 128 ALA H . 25257 1 246 . 1 1 128 128 ALA N N 15 116.600 0.3 . 1 . . . . 128 ALA N . 25257 1 247 . 1 1 130 130 ILE H H 1 8.162 0.020 . 1 . . . . 130 ILE H . 25257 1 248 . 1 1 130 130 ILE N N 15 128.314 0.3 . 1 . . . . 130 ILE N . 25257 1 249 . 1 1 131 131 ASP H H 1 8.300 0.020 . 1 . . . . 131 ASP H . 25257 1 250 . 1 1 131 131 ASP N N 15 118.314 0.3 . 1 . . . . 131 ASP N . 25257 1 251 . 1 1 132 132 GLY H H 1 7.555 0.020 . 1 . . . . 132 GLY H . 25257 1 252 . 1 1 132 132 GLY N N 15 108.507 0.3 . 1 . . . . 132 GLY N . 25257 1 253 . 1 1 133 133 ASP H H 1 8.072 0.020 . 1 . . . . 133 ASP H . 25257 1 254 . 1 1 133 133 ASP N N 15 120.492 0.3 . 1 . . . . 133 ASP N . 25257 1 255 . 1 1 134 134 GLY H H 1 9.977 0.020 . 1 . . . . 134 GLY H . 25257 1 256 . 1 1 134 134 GLY N N 15 112.410 0.3 . 1 . . . . 134 GLY N . 25257 1 257 . 1 1 135 135 GLN H H 1 7.715 0.020 . 1 . . . . 135 GLN H . 25257 1 258 . 1 1 135 135 GLN N N 15 115.893 0.3 . 1 . . . . 135 GLN N . 25257 1 259 . 1 1 136 136 VAL H H 1 8.887 0.020 . 1 . . . . 136 VAL H . 25257 1 260 . 1 1 136 136 VAL N N 15 124.770 0.3 . 1 . . . . 136 VAL N . 25257 1 261 . 1 1 137 137 ASN H H 1 9.267 0.020 . 1 . . . . 137 ASN H . 25257 1 262 . 1 1 137 137 ASN N N 15 128.023 0.3 . 1 . . . . 137 ASN N . 25257 1 263 . 1 1 138 138 TYR H H 1 8.120 0.020 . 1 . . . . 138 TYR H . 25257 1 264 . 1 1 138 138 TYR N N 15 118.376 0.3 . 1 . . . . 138 TYR N . 25257 1 265 . 1 1 139 139 GLU H H 1 8.002 0.020 . 1 . . . . 139 GLU H . 25257 1 266 . 1 1 139 139 GLU N N 15 118.503 0.3 . 1 . . . . 139 GLU N . 25257 1 267 . 1 1 141 141 PHE H H 1 8.654 0.020 . 1 . . . . 141 PHE H . 25257 1 268 . 1 1 141 141 PHE N N 15 124.119 0.3 . 1 . . . . 141 PHE N . 25257 1 269 . 1 1 142 142 VAL H H 1 8.677 0.020 . 1 . . . . 142 VAL H . 25257 1 270 . 1 1 142 142 VAL N N 15 119.140 0.3 . 1 . . . . 142 VAL N . 25257 1 271 . 1 1 143 143 GLN H H 1 7.793 0.020 . 1 . . . . 143 GLN H . 25257 1 272 . 1 1 143 143 GLN N N 15 120.240 0.3 . 1 . . . . 143 GLN N . 25257 1 273 . 1 1 144 144 MET H H 1 7.391 0.020 . 1 . . . . 144 MET H . 25257 1 274 . 1 1 144 144 MET N N 15 118.549 0.3 . 1 . . . . 144 MET N . 25257 1 275 . 1 1 145 145 MET H H 1 7.544 0.020 . 1 . . . . 145 MET H . 25257 1 276 . 1 1 145 145 MET N N 15 114.271 0.3 . 1 . . . . 145 MET N . 25257 1 277 . 1 1 146 146 THR H H 1 7.591 0.020 . 1 . . . . 146 THR H . 25257 1 278 . 1 1 146 146 THR N N 15 109.129 0.3 . 1 . . . . 146 THR N . 25257 1 279 . 1 1 147 147 ALA H H 1 7.371 0.020 . 1 . . . . 147 ALA H . 25257 1 280 . 1 1 147 147 ALA N N 15 126.868 0.3 . 1 . . . . 147 ALA N . 25257 1 281 . 1 1 148 148 LYS H H 1 7.855 0.020 . 1 . . . . 148 LYS H . 25257 1 282 . 1 1 148 148 LYS N N 15 126.436 0.3 . 1 . . . . 148 LYS N . 25257 1 stop_ save_